tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C17H30N4O3S — CID 67507471

IUPACtert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCNCC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C17H30N4O3S/c1-17(2,3)24-16(23)21-11-13(19-6-4-18-5-7-19)10-14(21)15(22)20-8-9-25-12-20/h13-14,18H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyQXDPIMRGWIOYQZ-KBPBESRZSA-N
MW370.52 g/mol
LogP0.80
Rot. Bonds2

About tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507471) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67507471
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Nametert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCNCC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C17H30N4O3S/c1-17(2,3)24-16(23)21-11-13(19-6-4-18-5-7-19)10-14(21)15(22)20-8-9-25-12-20/h13-14,18H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyQXDPIMRGWIOYQZ-KBPBESRZSA-N
XLogP0.80
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507471) is tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCNCC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is QXDPIMRGWIOYQZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-17(2,3)24-16(23)21-11-13(19-6-4-18-5-7-19)10-14(21)15(22)20-8-9-25-12-20/h13-14,18H,4-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 370.52 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-piperazin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).